&CPMD OPTIMIZE WAVEFUNCTION &END &SYSTEM SYMMETRY 1 CELL 10.2612 1.0 1.0 0.0 0.0 0.0 CUTOFF 13.0 &END &ATOMS *SI_SGS KLEINMAN-BYLANDER LMAX=P 8 0.00000 0.00000 0.00000 1 0.00000 5.13000 5.13000 1 5.13000 0.00000 5.13000 1 5.13000 5.13000 0.00000 1 2.56500 2.56500 2.56500 1 2.56500 7.69500 7.69500 1 7.69500 2.56500 7.69500 1 7.69500 7.69500 2.56500 1 &END